4-(2,1,3-benzothiadiazol-4-yl)-3-tert-butyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 425699
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1c2nsnc2ccc1
• Canonical SMILES: O=C1CC(c2cccc3c2nsn3)c2c(N1)n(C)nc2C(C)(C)C
• InChI: InChI=1S/C17H19N5OS/c1-17(2,3)15-13-10(8-12(23)18-16(13)22(4)19-15)9-6-5-7-11-14(9)21-24-20-11/h5-7,10H,8H2,1-4H3,(H,18,23)
• InChIKey: WNEWHWHXJWDZPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,1,3-benzothiadiazol-4-yl)-3-tert-butyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(2,1,3-benzothiadiazol-4-yl)-3-tert-butyl-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(2,1,3-benzothiadiazol-4-yl)-3-tert-butyl-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.260728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5288954
• LogD (pH = 7.4): 3.5291252
• Log P: 3.5291286
• 摩尔折射率: 105.7625 cm^3
• 极化性: 36.23449 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.28
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 2